prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate

C53H71N6O10PSi — CID 136913007

About prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate

prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate (PubChem CID 136913007) has the molecular formula C53H71N6O10PSi and a molecular weight of 1011.24 g/mol. Its IUPAC name is prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate
• PubChem CID: 136913007
• Molecular Formula: C53H71N6O10PSi
• Molecular Weight: 1011.24 g/mol
• Exact Mass: 1010.47
• IUPAC Name: prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCOC(=O)N(CC=C)c1nc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H](OP(OCC=C)N(C(C)C)C(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
• InChI: InChI=1S/C53H71N6O10PSi/c1-15-31-57(51(61)64-32-16-2)50-55-47-44(48(60)56-50)54-35-58(47)49-46(69-71(13,14)52(8,9)10)45(68-70(66-33-17-3)59(36(4)5)37(6)7)43(67-49)34-65-53(38-21-19-18-20-22-38,39-23-27-41(62-11)28-24-39)40-25-29-42(63-12)30-26-40/h15-30,35-37,43,45-46,49H,1-3,31-34H2,4-14H3,(H,55,56,60)/t43-,45-,46-,49-,70?/m1/s1
• InChIKey: HZLZWOWLGSGQEA-UOBWNWANSA-N
• XLogP: 10.68
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.24
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate?

The IUPAC name of prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate (CID 136913007) is prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate is C=CCOC(=O)N(CC=C)c1nc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H](OP(OCC=C)N(C(C)C)C(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.

What is the InChIKey of prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate?

The InChIKey is HZLZWOWLGSGQEA-UOBWNWANSA-N. The full InChI is InChI=1S/C53H71N6O10PSi/c1-15-31-57(51(61)64-32-16-2)50-55-47-44(48(60)56-50)54-35-58(47)49-46(69-71(13,14)52(8,9)10)45(68-70(66-33-17-3)59(36(4)5)37(6)7)43(67-49)34-65-53(38-21-19-18-20-22-38,39-23-27-41(62-11)28-24-39)40-25-29-42(63-12)30-26-40/h15-30,35-37,43,45-46,49H,1-3,31-34H2,4-14H3,(H,55,56,60)/t43-,45-,46-,49-,70?/m1/s1.

What are the key properties of prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate?

prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 1011.24 g/mol, XLogP of 10.68, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 136913007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).